GENERAL INFO
| Title: | /9c-etjohnphos/9c-etjohnphos-03-c1/9c-etjohnphos-03-c1-orcasp 9c-etjohnphos-03-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3106 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H30BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.109590 |
| Pd1 | O2 | 1.995580 |
| Pd1 | P28 | 2.259973 |
| Pd1 | C10 | 2.303733 |
| Pd1 | C9 | 2.263743 |
| O2 | H3 | 0.978884 |
| O4 | H6 | 0.979242 |
| O4 | B7 | 1.579551 |
| O5 | H27 | 0.972713 |
| O5 | B7 | 1.448812 |
| B7 | O8 | 1.436184 |
| B7 | C9 | 1.657251 |
| O8 | H26 | 0.971298 |
| C9 | C11 | 1.443985 |
| C9 | C10 | 1.424393 |
| C10 | H21 | 1.104481 |
| C10 | C14 | 1.445354 |
| C11 | H19 | 1.101276 |
| C11 | C12 | 1.376358 |
| C12 | C13 | 1.437750 |
| C12 | H20 | 1.101822 |
| C13 | C14 | 1.435753 |
| C13 | C18 | 1.421300 |
| C14 | C15 | 1.419640 |
| C15 | C16 | 1.392859 |
| C15 | H24 | 1.101446 |
| C16 | C17 | 1.416838 |
| C16 | H25 | 1.100538 |
| C17 | H22 | 1.100594 |
| C17 | C18 | 1.392394 |
| C18 | H23 | 1.101366 |
| P28 | C50 | 1.854575 |
| P28 | C29 | 1.845361 |
| P28 | C57 | 1.849928 |
| C29 | C30 | 1.424628 |
| C29 | C48 | 1.409954 |
| C30 | C31 | 1.409642 |
| C30 | C37 | 1.492597 |
| C31 | C33 | 1.402025 |
| C31 | H32 | 1.100566 |
| C33 | C35 | 1.400892 |
| C33 | H34 | 1.100524 |
| C35 | H36 | 1.100493 |
| C35 | C48 | 1.401936 |
| C37 | C38 | 1.409584 |
| C37 | C46 | 1.412885 |
| C38 | H39 | 1.098128 |
| C38 | C40 | 1.404075 |
| C40 | C42 | 1.403327 |
| C40 | H41 | 1.100045 |
| C42 | H43 | 1.100720 |
| C42 | C44 | 1.406194 |
| C44 | C46 | 1.402803 |
| C44 | H45 | 1.100735 |
| C46 | H47 | 1.101278 |
| C48 | H49 | 1.097369 |
| C50 | C53 | 1.526533 |
| C50 | H52 | 1.108312 |
| C50 | H51 | 1.106691 |
| C53 | H56 | 1.108882 |
| C53 | H55 | 1.108782 |
| C53 | H54 | 1.108637 |
| C57 | H58 | 1.107228 |
| C57 | H59 | 1.109861 |
| C57 | C60 | 1.529641 |
| C60 | H61 | 1.108248 |
| C60 | H63 | 1.108195 |
| C60 | H62 | 1.109081 |
Solvation input
| CPCM Dielectric | -0.01831014Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1799.34948383 | Eh |
| Nuclear Repulsion | 4217.62962268 | Eh |
| Electronic Energy | -6016.97910651 | Eh |
| One Electron Energy | -10911.77154427 | Eh |
| Two Electron Energy | 4894.79243776 | Eh |
| Potential Energy | -3513.40237443 | Eh |
| Kinetic Energy | 1714.05289060 | Eh |
| Virial Ratio | 2.04976310 | |
| MP2 Energy | -1802.11905823 | Eh |
| Dispersion correction | -0.065791391 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 100.80837 | -96.84224 | 3.96613 |
| y | -18.59425 | 17.72635 | -0.86790 |
| z | -54.38583 | 54.57471 | 0.18888 |
| μ [Debye] | 10.33080 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.34948383 | Eh |
| CPCM Dielectric | -0.01831014 | Eh |
| Nuclear Repulsion | 4217.62962268 | Eh |
| MP2 Energy | -1802.11905823 | Eh |
| Dispersion correction | -0.065791391 | Eh |
Report data
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